GENERAL INFO

Title: 000220603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -952.683102264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0014 5.4270 5.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4120 -199.5487 -126.7038 7.1311 0.0018 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -952.683078778 Eh
Zero-point correction 0.336289 Eh
Thermal correction to Energy 0.359718 Eh
Thermal correction to Enthalpy 0.360662 Eh
Thermal correction to Gibbs Free Energy 0.280936 Eh
Sum of electronic and zero-point Energies -952.346790 Eh
Sum of electronic and thermal Energies -952.323361 Eh
Sum of electronic and thermal Enthalpies -952.322417 Eh
Sum of electronic and thermal Free Energies -952.402143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0014 5.4270 5.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8973 -199.0633 -127.1150 7.8026 -0.0019 0.0079

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